2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide

C₁₀H₁₀F₃NO₂S₂CAS 175276-83-2297.31 g/mol

Open in Covalent MOL file

Alkyl halide Sulfone Thiol

Properties

Molecular formula: C₁₀H₁₀F₃NO₂S₂
Molar mass: 297.31 g/mol
Exact mass: 297.0105 Da
logP: 2.53Crippen estimate
Polar surface area: 58.0 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin80% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175276-83-2

SMILES

N=C(S)CS(=O)(=O)Cc1cccc(C(F)(F)F)c1

InChIKey

MUDDTUQATCGWDY-UHFFFAOYSA-N

InChI

InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)

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Names and synonyms

2 names

Ethanethioamide, 2-[[[3-(trifluoromethyl)phenyl]methyl]sulfonyl]-
2-[[3-(Trifluoromethyl)benzyl]sulfonyl]ethanethioamide

Work with 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(((3-(Trifluoromethyl)phenyl)methyl)sulfonyl)acetonitrile175276-81-057 % similar 3-(Trifluoromethyl)benzyl mercaptan25697-55-647 % similar 3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-446 % similar 1-[3-(Trifluoromethyl)phenyl]-2-propanone21906-39-844 % similar [3-(Trifluoromethyl)phenyl]acetic acid351-35-944 % similar 3-(Trifluoromethyl)benzylamine2740-83-243 % similar 3-(Trifluoromethyl)benzylic alcohol349-75-743 % similar 3-(Trifluoromethyl)benzyl bromide402-23-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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